[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methanamine

• ChemBase ID: 804977
• Molecular Formular: C9H8ClN3O
• Molecular Mass: 209.63232
• Monoisotopic Mass: 209.03558957
• SMILES: C(N)c1oc(nn1)c1cc(ccc1)Cl
• Canonical SMILES: NCc1nnc(o1)c1cccc(c1)Cl
• InChI: InChI=1S/C9H8ClN3O/c10-7-3-1-2-6(4-7)9-13-12-8(5-11)14-9/h1-4H,5,11H2
• InChIKey: YWHKJARWLAQSLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methanamine
• IUPAC Traditional name: [5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methanamine
• Synonyms: 1-[5-(3-CHLOROPHENYL)-1,3,4-OXADIAZOL-2-YL]METHANAMINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.892713
• LogD (pH = 7.4): 0.5758468
• Log P: 0.78243536
• Molar Refractivity: 64.6904 cm^3
• Polarizability: 20.965782 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%